Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:35 UTC |
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Update date | 2019-11-26 03:11:05 UTC |
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Primary ID | FDB015000 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Mercapto-3-methyl-1-butanol |
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Description | 3-Mercapto-3-methyl-1-butanol, also known as 3-methyl-3-sulfanylbutan-1-ol or fema 3854, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-3-methyl-1-butanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Mercapto-3-methyl-1-butanol is a sweet, meat broth, and roasted tasting compound. 3-Mercapto-3-methyl-1-butanol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, coffee and coffee products, and fruits. This could make 3-mercapto-3-methyl-1-butanol a potential biomarker for the consumption of these foods. |
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CAS Number | 34300-94-2 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Mercapto-3-methyl-butan-1-ol | HMDB | 3-Mercapto-3-methylbutan-1-ol | HMDB | 3-Mercapto-3-methylbutanol | HMDB | 3-Methyl-3-sulfanyl-1-butanol | HMDB | 3-Methyl-3-sulfanylbutan-1-ol | HMDB | 3-Methyl-3-sulfanylbutanol-1-ol | HMDB | FEMA 3854 | HMDB | 3-Methyl-3-sulphanylbutan-1-ol | Generator |
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Predicted Properties | |
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Chemical Formula | C5H12OS |
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IUPAC name | 3-methyl-3-sulfanylbutan-1-ol |
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InChI Identifier | InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 |
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InChI Key | GBCGIJAYTBMFHI-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)(S)CCO |
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Average Molecular Weight | 120.213 |
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Monoisotopic Molecular Weight | 120.060885696 |
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Classification |
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Description | belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Alkylthiol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 49.96%; H 10.06%; O 13.31%; S 26.67% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp17 85-90° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d20 0.999 | DFC |
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Refractive Index | n20D 1.4725 | DFC |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9100000000-35f9851813bd5b6c0cf3 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00b9-9500000000-9ac3a5e01203ee5300f8 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-5900000000-795258b8b5f88bb27329 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fr2-9400000000-1719898115ac1f9fce4f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-62dba77a6827af86e304 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-9700000000-32b08ee8f2ed460302e9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-9400000000-622c93cc077f20c59807 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-00ab08b1fb1f4aa5498c | JSpectraViewer |
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External Links |
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ChemSpider ID | 454169 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 520682 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36149 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXV14-F:JXV14-F |
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EAFUS ID | 2176 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 34300-94-2 |
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GoodScent ID | rw1545891 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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meat broth |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vegetable |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meatbroth |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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